(3S)-4-oxo-9-phenyl-3-(phenylmethoxycarbonylamino)nonanoic acid

C23H27NO5 — CID 23645960

IUPAC(3S)-4-oxo-9-phenyl-3-(phenylmethoxycarbonylamino)nonanoic acid
SMILESO=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)CCCCCc1ccccc1
InChIInChI=1S/C23H27NO5/c25-21(15-9-3-6-12-18-10-4-1-5-11-18)20(16-22(26)27)24-23(28)29-17-19-13-7-2-8-14-19/h1-2,4-5,7-8,10-11,13-14,20H,3,6,9,12,15-17H2,(H,24,28)(H,26,27)/t20-/m0/s1
InChIKeyWJLXPMOYOTUARF-FQEVSTJZSA-N
MW397.47 g/mol
LogP4.13
Rot. Bonds12

About (3S)-4-oxo-9-phenyl-3-(phenylmethoxycarbonylamino)nonanoic acid

(3S)-4-oxo-9-phenyl-3-(phenylmethoxycarbonylamino)nonanoic acid (PubChem CID 23645960) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is (3S)-4-oxo-9-phenyl-3-(phenylmethoxycarbonylamino)nonanoic acid.

Molecular Properties

Compound Name(3S)-4-oxo-9-phenyl-3-(phenylmethoxycarbonylamino)nonanoic acid
PubChem CID23645960
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name(3S)-4-oxo-9-phenyl-3-(phenylmethoxycarbonylamino)nonanoic acid
SMILESO=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)CCCCCc1ccccc1
InChIInChI=1S/C23H27NO5/c25-21(15-9-3-6-12-18-10-4-1-5-11-18)20(16-22(26)27)24-23(28)29-17-19-13-7-2-8-14-19/h1-2,4-5,7-8,10-11,13-14,20H,3,6,9,12,15-17H2,(H,24,28)(H,26,27)/t20-/m0/s1
InChIKeyWJLXPMOYOTUARF-FQEVSTJZSA-N
XLogP4.13
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-oxo-9-phenyl-3-(phenylmethoxycarbonylamino)nonanoic acid?
The IUPAC name of (3S)-4-oxo-9-phenyl-3-(phenylmethoxycarbonylamino)nonanoic acid (CID 23645960) is (3S)-4-oxo-9-phenyl-3-(phenylmethoxycarbonylamino)nonanoic acid.
What is the SMILES notation for (3S)-4-oxo-9-phenyl-3-(phenylmethoxycarbonylamino)nonanoic acid?
The canonical SMILES for (3S)-4-oxo-9-phenyl-3-(phenylmethoxycarbonylamino)nonanoic acid is O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)CCCCCc1ccccc1.
What is the InChIKey of (3S)-4-oxo-9-phenyl-3-(phenylmethoxycarbonylamino)nonanoic acid?
The InChIKey is WJLXPMOYOTUARF-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27NO5/c25-21(15-9-3-6-12-18-10-4-1-5-11-18)20(16-22(26)27)24-23(28)29-17-19-13-7-2-8-14-19/h1-2,4-5,7-8,10-11,13-14,20H,3,6,9,12,15-17H2,(H,24,28)(H,26,27)/t20-/m0/s1.
What are the key properties of (3S)-4-oxo-9-phenyl-3-(phenylmethoxycarbonylamino)nonanoic acid?
(3S)-4-oxo-9-phenyl-3-(phenylmethoxycarbonylamino)nonanoic acid has a molecular weight of 397.47 g/mol, XLogP of 4.13, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-oxo-9-phenyl-3-(phenylmethoxycarbonylamino)nonanoic acid is sourced from PubChem (CID 23645960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).